4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride

C24H32ClN7O — CID 130447070

IUPAC4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCN(C)CC4)cc3)c2n1.Cl
InChIInChI=1S/C24H31N7O.ClH/c1-3-4-13-32-24-28-21-19(20(15-25)27-22(21)23(26)29-24)14-17-5-7-18(8-6-17)16-31-11-9-30(2)10-12-31;/h5-8,27H,3-4,9-14,16H2,1-2H3,(H2,26,28,29);1H
InChIKeyOXTXKZLCLGCCKY-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.35
Rot. Bonds8

About 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride

4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride (PubChem CID 130447070) has the molecular formula C24H32ClN7O and a molecular weight of 470.02 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
PubChem CID130447070
Molecular FormulaC24H32ClN7O
Molecular Weight470.02 g/mol
Exact Mass469.24
IUPAC Name4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCN(C)CC4)cc3)c2n1.Cl
InChIInChI=1S/C24H31N7O.ClH/c1-3-4-13-32-24-28-21-19(20(15-25)27-22(21)23(26)29-24)14-17-5-7-18(8-6-17)16-31-11-9-30(2)10-12-31;/h5-8,27H,3-4,9-14,16H2,1-2H3,(H2,26,28,29);1H
InChIKeyOXTXKZLCLGCCKY-UHFFFAOYSA-N
XLogP3.35
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 163611164
4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 140874913
4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 121463477
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
CID 137472287
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 162353730
(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
CID 157064204
N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
CID 134539331
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride?
The IUPAC name of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride (CID 130447070) is 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride.
What is the SMILES notation for 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride is CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCN(C)CC4)cc3)c2n1.Cl.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride?
The InChIKey is OXTXKZLCLGCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O.ClH/c1-3-4-13-32-24-28-21-19(20(15-25)27-22(21)23(26)29-24)14-17-5-7-18(8-6-17)16-31-11-9-30(2)10-12-31;/h5-8,27H,3-4,9-14,16H2,1-2H3,(H2,26,28,29);1H.
What are the key properties of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride?
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride has a molecular weight of 470.02 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride is sourced from PubChem (CID 130447070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).